3-amino-2,5-dichlorobenzoic acid;3,6-dichloro-2-methoxybenzoic acid

C15H11Cl4NO5 — CID 23168481

IUPAC3-amino-2,5-dichlorobenzoic acid;3,6-dichloro-2-methoxybenzoic acid
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)O.Nc1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C8H6Cl2O3.C7H5Cl2NO2/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;8-3-1-4(7(11)12)6(9)5(10)2-3/h2-3H,1H3,(H,11,12);1-2H,10H2,(H,11,12)
InChIKeySFHOQUODSKBABG-UHFFFAOYSA-N
MW427.07 g/mol
LogP4.97
Rot. Bonds3

About 3-amino-2,5-dichlorobenzoic acid;3,6-dichloro-2-methoxybenzoic acid

3-amino-2,5-dichlorobenzoic acid;3,6-dichloro-2-methoxybenzoic acid (PubChem CID 23168481) has the molecular formula C15H11Cl4NO5 and a molecular weight of 427.07 g/mol. Its IUPAC name is 3-amino-2,5-dichlorobenzoic acid;3,6-dichloro-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-amino-2,5-dichlorobenzoic acid;3,6-dichloro-2-methoxybenzoic acid
PubChem CID23168481
Molecular FormulaC15H11Cl4NO5
Molecular Weight427.07 g/mol
Exact Mass424.94
IUPAC Name3-amino-2,5-dichlorobenzoic acid;3,6-dichloro-2-methoxybenzoic acid
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)O.Nc1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C8H6Cl2O3.C7H5Cl2NO2/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;8-3-1-4(7(11)12)6(9)5(10)2-3/h2-3H,1H3,(H,11,12);1-2H,10H2,(H,11,12)
InChIKeySFHOQUODSKBABG-UHFFFAOYSA-N
XLogP4.97
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.07
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;3,6-dichloro-2-methoxybenzoic acid
CID 175112629
4-amino-3-chloro-6-(4-chloro-3-methoxy-2-prop-1-en-2-ylphenyl)pyridine-2-carboxylic acid
CID 123983131
6-chloro-3-hydroxy-2-methoxybenzoic acid
CID 117291132
2-(2-aminoethylamino)ethanol;3,6-dichloro-2-methoxybenzoic acid
CID 51030995
3-amino-4-chloro-2-methoxybenzoic acid
CID 84670289
1-(3,6-dichloro-2-methoxyphenyl)propan-1-one
CID 123946716
bis(3-amino-2,5-dichlorobenzoic acid);bis(3-(4-bromo-3-chlorophenyl)-1-methoxy-1-methylurea)
CID 173367898
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid;N,N-diethylethanamine
CID 66766863
3-amino-5-chloro-2,4-dimethoxybenzoic acid
CID 84695063
3,6-dichloro-2-methoxybenzoic acid;N,N-dihexylhexan-1-amine
CID 137405087
2-[(3,6-dichloro-2-methoxybenzoyl)amino]oxyacetic acid
CID 14097342
azanium 3,6-dichloro-2-methoxybenzoate
CID 67127214

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,5-dichlorobenzoic acid;3,6-dichloro-2-methoxybenzoic acid?
The IUPAC name of 3-amino-2,5-dichlorobenzoic acid;3,6-dichloro-2-methoxybenzoic acid (CID 23168481) is 3-amino-2,5-dichlorobenzoic acid;3,6-dichloro-2-methoxybenzoic acid.
What is the SMILES notation for 3-amino-2,5-dichlorobenzoic acid;3,6-dichloro-2-methoxybenzoic acid?
The canonical SMILES for 3-amino-2,5-dichlorobenzoic acid;3,6-dichloro-2-methoxybenzoic acid is COc1c(Cl)ccc(Cl)c1C(=O)O.Nc1cc(Cl)cc(C(=O)O)c1Cl.
What is the InChIKey of 3-amino-2,5-dichlorobenzoic acid;3,6-dichloro-2-methoxybenzoic acid?
The InChIKey is SFHOQUODSKBABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O3.C7H5Cl2NO2/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;8-3-1-4(7(11)12)6(9)5(10)2-3/h2-3H,1H3,(H,11,12);1-2H,10H2,(H,11,12).
What are the key properties of 3-amino-2,5-dichlorobenzoic acid;3,6-dichloro-2-methoxybenzoic acid?
3-amino-2,5-dichlorobenzoic acid;3,6-dichloro-2-methoxybenzoic acid has a molecular weight of 427.07 g/mol, XLogP of 4.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,5-dichlorobenzoic acid;3,6-dichloro-2-methoxybenzoic acid is sourced from PubChem (CID 23168481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).